5-(2-chloro-5-methylphenyl)-3-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase ID: 419227
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: n1c(c2c(ccc(c2)C)Cl)onc1C(C)C
• Canonical SMILES: Cc1ccc(c(c1)c1onc(n1)C(C)C)Cl
• InChI: InChI=1S/C12H13ClN2O/c1-7(2)11-14-12(16-15-11)9-6-8(3)4-5-10(9)13/h4-7H,1-3H3
• InChIKey: RWRADVIBKDYSLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloro-5-methylphenyl)-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(2-chloro-5-methylphenyl)-3-isopropyl-1,2,4-oxadiazole
• Synonyms: 5-(2-chloro-5-methylphenyl)-3-isopropyl-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6066055
• LogD (pH = 7.4): 4.6066055
• Log P: 4.6066055
• Molar Refractivity: 75.4475 cm^3
• Polarizability: 24.809645 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -4.13
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2